CID 144920619

Dabigatran metabolite m354

Structural Information

Molecular Formula
C18H19N5O3
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CN
InChI
InChI=1S/C18H19N5O3/c1-22-14-6-5-12(10-13(14)21-16(22)11-19)18(26)23(9-7-17(24)25)15-4-2-3-8-20-15/h2-6,8,10H,7,9,11,19H2,1H3,(H,24,25)
InChIKey
WLVSOHFZTKZNMN-UHFFFAOYSA-N
Compound name
3-[[2-(aminomethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1488 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.15608 181.3
[M+Na]+ 376.13802 192.3
[M+NH4]+ 371.18262 185.9
[M+K]+ 392.11196 189.8
[M-H]- 352.14152 183.2
[M+Na-2H]- 374.12347 186.8
[M]+ 353.14825 183.0
[M]- 353.14935 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.